NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
605255 |
2nbg   |
25975 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2nbg
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 65
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.165
_Stereo_assign_list.Total_e_high_states 175.091
_Stereo_assign_list.Crit_abs_e_diff 0.100
_Stereo_assign_list.Crit_rel_e_diff 0.000
_Stereo_assign_list.Crit_mdls_favor_pct 75.0
_Stereo_assign_list.Crit_sing_mdl_viol 1.000
_Stereo_assign_list.Crit_multi_mdl_viol 0.500
_Stereo_assign_list.Crit_multi_mdl_pct 50.0
_Stereo_assign_list.Details
;
Description of the tags in this list:
* 1 * NMR-STAR 3 administrative tag
* 2 * NMR-STAR 3 administrative tag
* 3 * NMR-STAR 3 administrative tag
* 4 * Number of triplets (atom-group pair and pseudo)
* 5 * Number of triplets that were swapped
* 6 * Percentage of triplets that were swapped
* 7 * Number of deassigned triplets
* 8 * Percentage of deassigned triplets
* 9 * Number of models in ensemble
* 10 * Energy of the states with the lower energies summed for all triplets (Ang.**2)
* 11 * Energy of the states with the higher energies summed for all triplets (Ang.**2)
* 12 * Item 9-8
* 13 * Criterium for swapping assignment on the absolute energy difference (Ang.**2)
* 14 * Criterium for swapping assignment on the relative energy difference (Ang.**2)
* 15 * Criterium for swapping assignment on the percentage of models favoring a swap
* 16 * Criterium for deassignment on a single model violation (Ang.)
* 17 * Criterium for deassignment on a multiple model violation (Ang.)
* 18 * Criterium for deassignment on a percentage of models
* 19 * this tag
Description of the tags in the table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Name of pseudoatom representing the triplet
* 5 * Ordinal number of assignment (1 is assigned first)
* 6 * 'yes' if assignment state is swapped with respect to restraint file
* 7 * Percentage of models in which the assignment with the lowest
overall energy is favoured
* 8 * Percentage of difference between lowest and highest overall energy
with respect to the highest overall energy
* 9 * Difference between lowest and highest overall energy
* 10 * Energy of the highest overall energy state (Ang.**2)
* 11 * Energy of the lowest overall energy state (Ang.**2)
* 12 * Number of restraints involved with the triplet. The highest ranking
triplet on this number, is assigned first
* 13 * Number of restraints involved with the triplet that are ambiguous
besides the ambiguity from this triplet
* 14 * 'yes' if restraints included in this triplet are deassigned
* 15 * Maximum unaveraged violation before deassignment (Ang.)
* 16 * Number of violated restraints above threshold for a single model
before deassignment (given by Single_mdl_crit_count)
* 17 * Number of violated restraints above threshold for a multiple models
before deassignment (given by Multi_mdl_crit_count)
* 18 * NMR-STAR 3.0 administrative tag
* 19 * NMR-STAR 3.0 administrative tag
;
loop_
_Stereo_assign.Entity_assembly_ID
_Stereo_assign.Comp_index_ID
_Stereo_assign.Comp_ID
_Stereo_assign.Pseudo_Atom_ID
_Stereo_assign.Num
_Stereo_assign.Swapped
_Stereo_assign.Models_favoring_pct
_Stereo_assign.Energy_difference_pct
_Stereo_assign.Energy_difference
_Stereo_assign.Energy_high_state
_Stereo_assign.Energy_low_state
_Stereo_assign.Constraint_count
_Stereo_assign.Constraint_ambi_count
_Stereo_assign.Deassigned
_Stereo_assign.Violation_max
_Stereo_assign.Single_mdl_crit_count
_Stereo_assign.Multi_mdl_crit_count
1 14 LEU QD 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 VAL QG 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 ASN QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0
1 24 ASN QD 62 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.111 0 0
1 25 PRO QB 48 no 100.0 100.0 2.368 2.369 0.001 3 0 no 0.089 0 0
1 25 PRO QG 47 no 100.0 100.0 1.780 1.780 0.000 3 0 no 0.044 0 0
1 26 ASN QB 65 no 0.0 0.0 0.000 0.000 0.000 2 2 no 0.017 0 0
1 30 VAL QG 6 no 100.0 100.0 11.959 11.964 0.005 23 2 no 0.131 0 0
1 33 VAL QG 1 no 100.0 100.0 26.494 26.499 0.005 38 5 no 0.091 0 0
1 34 ILE QG 10 no 100.0 99.9 5.379 5.383 0.004 16 3 no 0.091 0 0
1 35 GLU QG 16 no 100.0 99.9 3.179 3.180 0.002 13 2 no 0.110 0 0
1 37 LYS QB 29 no 100.0 99.8 0.263 0.264 0.001 7 1 no 0.073 0 0
1 37 LYS QD 34 no 100.0 0.0 0.000 0.002 0.002 6 2 no 0.133 0 0
1 37 LYS QG 30 no 100.0 99.5 2.833 2.848 0.016 7 2 no 0.161 0 0
1 38 LEU QB 35 no 100.0 97.6 0.620 0.635 0.015 6 3 no 0.161 0 0
1 38 LEU QD 25 no 100.0 99.9 7.873 7.879 0.005 9 4 no 0.104 0 0
1 39 ASP QB 14 no 100.0 0.0 0.000 0.001 0.001 14 4 no 0.057 0 0
1 40 LYS QG 28 no 100.0 100.0 2.022 2.022 0.001 7 1 no 0.076 0 0
1 41 GLY QA 49 no 100.0 99.6 0.686 0.689 0.003 3 1 no 0.218 0 0
1 42 ARG QG 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 VAL QG 7 no 100.0 99.9 6.894 6.898 0.004 22 6 no 0.149 0 0
1 48 LEU QD 12 no 100.0 0.0 0.000 0.006 0.006 16 4 no 0.118 0 0
1 49 LEU QB 37 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 49 LEU QD 21 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.088 0 0
1 50 VAL QG 2 no 100.0 100.0 18.074 18.078 0.004 33 6 no 0.077 0 0
1 55 LEU QB 18 no 100.0 100.0 2.274 2.275 0.000 13 4 no 0.022 0 0
1 55 LEU QD 3 no 100.0 100.0 20.793 20.802 0.009 30 10 no 0.109 0 0
1 57 VAL QG 4 no 100.0 100.0 8.934 8.934 0.000 25 2 no 0.031 0 0
1 58 GLY QA 44 no 100.0 99.8 0.753 0.755 0.001 4 1 no 0.067 0 0
1 61 ILE QG 15 no 100.0 99.9 3.072 3.074 0.003 13 0 no 0.102 0 0
1 63 VAL QG 42 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.096 0 0
1 68 GLY QA 33 no 100.0 100.0 2.297 2.297 0.000 6 2 no 0.000 0 0
1 70 VAL QG 9 no 100.0 100.0 14.129 14.131 0.002 20 1 no 0.122 0 0
1 73 MET QB 17 no 100.0 100.0 3.511 3.511 0.000 13 3 no 0.025 0 0
1 74 VAL QG 60 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.091 0 0
1 75 ASN QB 13 no 100.0 99.8 3.094 3.101 0.006 15 4 no 0.110 0 0
1 75 ASN QD 8 no 100.0 99.0 0.541 0.547 0.005 21 7 no 0.170 0 0
1 76 ASP QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 SER QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.024 0 0
1 79 ARG QB 36 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.059 0 0
1 81 VAL QG 5 no 100.0 100.0 10.199 10.200 0.001 24 5 no 0.082 0 0
1 82 LYS QB 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.027 0 0
1 83 GLU QB 57 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.061 0 0
1 85 GLY QA 39 no 100.0 100.0 1.664 1.664 0.000 5 1 no 0.014 0 0
1 88 MET QB 38 no 100.0 100.0 0.167 0.167 0.000 5 0 no 0.000 0 0
1 88 MET QG 19 no 100.0 97.9 0.817 0.834 0.017 12 0 no 0.155 0 0
1 90 VAL QG 20 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.063 0 0
1 92 ILE QG 23 no 100.0 100.0 3.285 3.285 0.000 11 0 no 0.031 0 0
1 94 GLY QA 24 no 100.0 99.8 2.193 2.199 0.005 9 0 no 0.179 0 0
1 95 LEU QB 27 no 100.0 0.0 0.000 0.001 0.001 8 6 no 0.090 0 0
1 95 LEU QD 11 no 100.0 0.0 0.000 0.004 0.004 16 4 no 0.084 0 0
1 96 HIS QB 46 no 100.0 98.7 0.194 0.197 0.003 3 0 no 0.079 0 0
1 97 ASP QB 26 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.040 0 0
1 98 VAL QG 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 102 GLY QA 45 no 100.0 100.0 3.460 3.461 0.001 3 0 no 0.073 0 0
1 103 ASP QB 32 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 105 PHE QB 22 no 100.0 99.9 3.124 3.128 0.004 11 0 no 0.081 0 0
1 106 MET QG 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 110 ASP QB 31 no 0.0 0.0 0.000 0.010 0.010 6 0 no 0.166 0 0
1 112 LYS QB 54 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.138 0 0
1 115 ARG QB 40 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.184 0 0
1 119 GLU QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 121 ARG QG 52 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.105 0 0
1 124 ARG QG 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 125 GLN QE 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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